Please use this identifier to cite or link to this item:
https://hdl.handle.net/11147/11803
Title: | Electronic and magnetic properties of single-layer FeCl2 with defects | Authors: | Ceyhan, Eray Yağmurcukardeş, Mehmet Peeters, François M. Şahin, Hasan |
Keywords: | Iron(II) chloride Ferromagnetic semiconductor Iron compounds Chlorine compounds |
Publisher: | Amer Physical Soc | Abstract: | The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. | URI: | https://doi.org/10.1103/PhysRevB.103.014106 https://hdl.handle.net/11147/11803 |
ISSN: | 2469-9950 2469-9969 |
Appears in Collections: | Photonics / Fotonik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
Files in This Item:
File | Size | Format | |
---|---|---|---|
PhysRevB.103.014106.pdf | 3.1 MB | Adobe PDF | View/Open |
CORE Recommender
SCOPUSTM
Citations
9
checked on Sep 1, 2024
WEB OF SCIENCETM
Citations
8
checked on Aug 24, 2024
Page view(s)
32,156
checked on Sep 2, 2024
Download(s)
214
checked on Sep 2, 2024
Google ScholarTM
Check
Altmetric
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.